ethyl 3-methyl-2-[[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]but-2-enoate

C24H33BO4 — CID 11406805

IUPACethyl 3-methyl-2-[[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]but-2-enoate
SMILESCCOC(=O)C(CB1O[C@@H]2[C@H]3CC[C@](C)(C3(C)C)[C@]2(c2ccccc2)O1)=C(C)C
InChIInChI=1S/C24H33BO4/c1-7-27-21(26)18(16(2)3)15-25-28-20-19-13-14-23(6,22(19,4)5)24(20,29-25)17-11-9-8-10-12-17/h8-12,19-20H,7,13-15H2,1-6H3/t19-,20-,23-,24-/m1/s1
InChIKeyURVLMXFQAOLFNT-FAYOUJPWSA-N
MW396.34 g/mol
LogP5.14
Rot. Bonds5

About ethyl 3-methyl-2-[[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]but-2-enoate

ethyl 3-methyl-2-[[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]but-2-enoate (PubChem CID 11406805) has the molecular formula C24H33BO4 and a molecular weight of 396.34 g/mol. Its IUPAC name is ethyl 3-methyl-2-[[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]but-2-enoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-[[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]but-2-enoate
PubChem CID11406805
Molecular FormulaC24H33BO4
Molecular Weight396.34 g/mol
Exact Mass396.25
IUPAC Nameethyl 3-methyl-2-[[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]but-2-enoate
SMILESCCOC(=O)C(CB1O[C@@H]2[C@H]3CC[C@](C)(C3(C)C)[C@]2(c2ccccc2)O1)=C(C)C
InChIInChI=1S/C24H33BO4/c1-7-27-21(26)18(16(2)3)15-25-28-20-19-13-14-23(6,22(19,4)5)24(20,29-25)17-11-9-8-10-12-17/h8-12,19-20H,7,13-15H2,1-6H3/t19-,20-,23-,24-/m1/s1
InChIKeyURVLMXFQAOLFNT-FAYOUJPWSA-N
XLogP5.14
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.34
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 3-methyl-2-[[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]but-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-[[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]but-2-enoate?
The IUPAC name of ethyl 3-methyl-2-[[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]but-2-enoate (CID 11406805) is ethyl 3-methyl-2-[[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]but-2-enoate.
What is the SMILES notation for ethyl 3-methyl-2-[[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]but-2-enoate?
The canonical SMILES for ethyl 3-methyl-2-[[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]but-2-enoate is CCOC(=O)C(CB1O[C@@H]2[C@H]3CC[C@](C)(C3(C)C)[C@]2(c2ccccc2)O1)=C(C)C.
What is the InChIKey of ethyl 3-methyl-2-[[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]but-2-enoate?
The InChIKey is URVLMXFQAOLFNT-FAYOUJPWSA-N. The full InChI is InChI=1S/C24H33BO4/c1-7-27-21(26)18(16(2)3)15-25-28-20-19-13-14-23(6,22(19,4)5)24(20,29-25)17-11-9-8-10-12-17/h8-12,19-20H,7,13-15H2,1-6H3/t19-,20-,23-,24-/m1/s1.
What are the key properties of ethyl 3-methyl-2-[[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]but-2-enoate?
ethyl 3-methyl-2-[[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]but-2-enoate has a molecular weight of 396.34 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-[[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]but-2-enoate is sourced from PubChem (CID 11406805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).